BioLiP

PDB

BioLiP

PDB CCD ID:

Y3W

Number of entries in BioLiP:

Chemical formula:

C18 H28 O3

InChI:

InChI=1S/C18H28O3/c1-12-10-13(2)15(14(19)11-12)18(6,7)8-9-21-16(20)17(3,4)5/h10-11,19H,8-9H2,1-7H3

InChIKey:

XFXNKKKDMPDWOX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)O)C(C)(C)CCOC(=O)C(C)(C)C)C
ACDLabs 12.01	Oc1cc(C)cc(C)c1C(C)(C)CCOC(=O)C(C)(C)C
CACTVS 3.385	Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C)C

Name:

3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).